(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane

C30H50O5 — CID 88974703

IUPAC(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
SMILESCCCCOC[C@H]1O/C(=C(/C)c2ccccc2)C(OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C30H50O5/c1-6-10-19-31-23-26-28(32-20-11-7-2)30(34-22-13-9-4)29(33-21-12-8-3)27(35-26)24(5)25-17-15-14-16-18-25/h14-18,26,28-30H,6-13,19-23H2,1-5H3/b27-24-/t26-,28+,29?,30+/m1/s1
InChIKeyJLIUAQLWGLKBRL-NRPXKEAJSA-N
MW490.73 g/mol
LogP7.19
Rot. Bonds18

About (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane

(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane (PubChem CID 88974703) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
PubChem CID88974703
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
SMILESCCCCOC[C@H]1O/C(=C(/C)c2ccccc2)C(OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C30H50O5/c1-6-10-19-31-23-26-28(32-20-11-7-2)30(34-22-13-9-4)29(33-21-12-8-3)27(35-26)24(5)25-17-15-14-16-18-25/h14-18,26,28-30H,6-13,19-23H2,1-5H3/b27-24-/t26-,28+,29?,30+/m1/s1
InChIKeyJLIUAQLWGLKBRL-NRPXKEAJSA-N
XLogP7.19
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707
(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane
CID 70793086
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane
CID 67522411
(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
CID 70793036
(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
CID 70835497
[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate
CID 88570343
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone
CID 70793046

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane?
The IUPAC name of (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane (CID 88974703) is (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane.
What is the SMILES notation for (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane?
The canonical SMILES for (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane is CCCCOC[C@H]1O/C(=C(/C)c2ccccc2)C(OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane?
The InChIKey is JLIUAQLWGLKBRL-NRPXKEAJSA-N. The full InChI is InChI=1S/C30H50O5/c1-6-10-19-31-23-26-28(32-20-11-7-2)30(34-22-13-9-4)29(33-21-12-8-3)27(35-26)24(5)25-17-15-14-16-18-25/h14-18,26,28-30H,6-13,19-23H2,1-5H3/b27-24-/t26-,28+,29?,30+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane?
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane has a molecular weight of 490.73 g/mol, XLogP of 7.19, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane is sourced from PubChem (CID 88974703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).